1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C24H20BrN3O5S — CID 18819219

IUPAC1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2cc(Br)c(O)c(OC)c2)s1
InChIInChI=1S/C24H20BrN3O5S/c1-4-5-17-26-27-24(34-17)28-19(12-9-14(25)21(30)16(10-12)32-3)18-20(29)13-8-11(2)6-7-15(13)33-22(18)23(28)31/h6-10,19,30H,4-5H2,1-3H3
InChIKeyCLLSLKXBSGFCIX-UHFFFAOYSA-N
MW542.41 g/mol
LogP5.13
Rot. Bonds5

About 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819219) has the molecular formula C24H20BrN3O5S and a molecular weight of 542.41 g/mol. Its IUPAC name is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18819219
Molecular FormulaC24H20BrN3O5S
Molecular Weight542.41 g/mol
Exact Mass541.03
IUPAC Name1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2cc(Br)c(O)c(OC)c2)s1
InChIInChI=1S/C24H20BrN3O5S/c1-4-5-17-26-27-24(34-17)28-19(12-9-14(25)21(30)16(10-12)32-3)18-20(29)13-8-11(2)6-7-15(13)33-22(18)23(28)31/h6-10,19,30H,4-5H2,1-3H3
InChIKeyCLLSLKXBSGFCIX-UHFFFAOYSA-N
XLogP5.13
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.41
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820734
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704911
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707156
1-(3-hydroxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4213680
1-(3-bromophenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819197
7-methyl-1-(4-propoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819212
1-(4-ethylphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819209
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4535361
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857838
(1S)-1-(4-ethoxy-3-methoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2009400
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706865
(1S)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2007949

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819219) is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2cc(Br)c(O)c(OC)c2)s1.
What is the InChIKey of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is CLLSLKXBSGFCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O5S/c1-4-5-17-26-27-24(34-17)28-19(12-9-14(25)21(30)16(10-12)32-3)18-20(29)13-8-11(2)6-7-15(13)33-22(18)23(28)31/h6-10,19,30H,4-5H2,1-3H3.
What are the key properties of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 542.41 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).